[2-[6-(3-chlorophenyl)-4-methoxy-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone

C20H18ClN3O2S — CID 56660087

IUPAC[2-[6-(3-chlorophenyl)-4-methoxy-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone
SMILESCOc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cncs1
InChIInChI=1S/C20H18ClN3O2S/c1-26-18-9-16(13-4-2-5-14(21)8-13)23-10-15(18)17-6-3-7-24(17)20(25)19-11-22-12-27-19/h2,4-5,8-12,17H,3,6-7H2,1H3
InChIKeyUEZKLVJCHCGFOJ-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.84
Rot. Bonds4

About [2-[6-(3-chlorophenyl)-4-methoxy-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone

[2-[6-(3-chlorophenyl)-4-methoxy-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone (PubChem CID 56660087) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is [2-[6-(3-chlorophenyl)-4-methoxy-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[2-[6-(3-chlorophenyl)-4-methoxy-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone
PubChem CID56660087
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name[2-[6-(3-chlorophenyl)-4-methoxy-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone
SMILESCOc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cncs1
InChIInChI=1S/C20H18ClN3O2S/c1-26-18-9-16(13-4-2-5-14(21)8-13)23-10-15(18)17-6-3-7-24(17)20(25)19-11-22-12-27-19/h2,4-5,8-12,17H,3,6-7H2,1H3
InChIKeyUEZKLVJCHCGFOJ-UHFFFAOYSA-N
XLogP4.84
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[6-(3-chlorophenyl)-4-methoxy-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone?
The IUPAC name of [2-[6-(3-chlorophenyl)-4-methoxy-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone (CID 56660087) is [2-[6-(3-chlorophenyl)-4-methoxy-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [2-[6-(3-chlorophenyl)-4-methoxy-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone?
The canonical SMILES for [2-[6-(3-chlorophenyl)-4-methoxy-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone is COc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cncs1.
What is the InChIKey of [2-[6-(3-chlorophenyl)-4-methoxy-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone?
The InChIKey is UEZKLVJCHCGFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-26-18-9-16(13-4-2-5-14(21)8-13)23-10-15(18)17-6-3-7-24(17)20(25)19-11-22-12-27-19/h2,4-5,8-12,17H,3,6-7H2,1H3.
What are the key properties of [2-[6-(3-chlorophenyl)-4-methoxy-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone?
[2-[6-(3-chlorophenyl)-4-methoxy-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone has a molecular weight of 399.90 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(3-chlorophenyl)-4-methoxy-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 56660087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).